Figure 2. Docking of 2HF to RLIP76, ERα and HER2 and Effect on global gene expression in breast cancer cells.

The high Glide XP docking scores of 2HF implies that 2HF has high binding energy in complex with the proteins RLIP76, HER2 and ESR1. (A) 2HF forms a hydrogen bond network with the ligand (DNP-SG)-binding site of RLIP76 via Y²³¹, K²⁶⁸ and A²⁶⁴ residues at a docking score of −10.5 kcal/mol. (B) 2HF also prefers binding at the ATP-binding pocket of HER2 forming hydrogen bond to M⁷⁹³ at a docking score of −10.2 kcal/mol. (C) 2HF docks to ERα at the ligand-binding site through hydrophobic interactions at a docking score of −9.7 kcal/mol. (D) Heatmap showing a major reversal of gene expression pattern in MCF7, MDA-MB-231 and SKBR3 cells with minimal impact on MCF10A normal breast epithelial cells. (E) Bar diagram showing number of differentially expressed genes in normal breast epithelial and BC cells. (F) Box-plot diagram showing the statistical significance of 2HF induced differential gene expression in normal breast epithelial and BC cells.